CID 9548005

Dap-81

Structural Information

Molecular Formula
C25H20N6O4
SMILES
CC(=O)NC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC=CC=C3C(=O)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H20N6O4/c1-16(32)27-18-11-13-19(14-12-18)28-25-26-15-22(31(34)35)24(30-25)29-21-10-6-5-9-20(21)23(33)17-7-3-2-4-8-17/h2-15H,1H3,(H,27,32)(H2,26,28,29,30)
InChIKey
LOMJSEHTDFISSP-UHFFFAOYSA-N
Compound name
N-[4-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

468.1546 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.16188 205.5
[M+Na]+ 491.14382 207.1
[M-H]- 467.14732 215.2
[M+NH4]+ 486.18842 207.1
[M+K]+ 507.11776 197.6
[M+H-H2O]+ 451.15186 196.1
[M+HCOO]- 513.15280 227.9
[M+CH3COO]- 527.16845 236.8
[M+Na-2H]- 489.12927 212.5
[M]+ 468.15405 201.8
[M]- 468.15515 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe